(4S)-4-methyl-N-(methylcarbamoyl)-8-nitro-1,2,4,4a,5,6-hexahydro-[1,4]oxazino[4,3-a]quinoline-5-carboxamide

C16H20N4O5 — CID 142880033

IUPAC(4S)-4-methyl-N-(methylcarbamoyl)-8-nitro-1,2,4,4a,5,6-hexahydro-[1,4]oxazino[4,3-a]quinoline-5-carboxamide
SMILESCNC(=O)NC(=O)C1Cc2cc([N+](=O)[O-])ccc2N2CCO[C@@H](C)C12
InChIInChI=1S/C16H20N4O5/c1-9-14-12(15(21)18-16(22)17-2)8-10-7-11(20(23)24)3-4-13(10)19(14)5-6-25-9/h3-4,7,9,12,14H,5-6,8H2,1-2H3,(H2,17,18,21,22)/t9-,12?,14?/m0/s1
InChIKeyOGVNQDJMGIMQLD-VOALNZTBSA-N
MW348.36 g/mol
LogP0.82
Rot. Bonds2

About (4S)-4-methyl-N-(methylcarbamoyl)-8-nitro-1,2,4,4a,5,6-hexahydro-[1,4]oxazino[4,3-a]quinoline-5-carboxamide

(4S)-4-methyl-N-(methylcarbamoyl)-8-nitro-1,2,4,4a,5,6-hexahydro-[1,4]oxazino[4,3-a]quinoline-5-carboxamide (PubChem CID 142880033) has the molecular formula C16H20N4O5 and a molecular weight of 348.36 g/mol. Its IUPAC name is (4S)-4-methyl-N-(methylcarbamoyl)-8-nitro-1,2,4,4a,5,6-hexahydro-[1,4]oxazino[4,3-a]quinoline-5-carboxamide.

Molecular Properties

Compound Name(4S)-4-methyl-N-(methylcarbamoyl)-8-nitro-1,2,4,4a,5,6-hexahydro-[1,4]oxazino[4,3-a]quinoline-5-carboxamide
PubChem CID142880033
Molecular FormulaC16H20N4O5
Molecular Weight348.36 g/mol
Exact Mass348.14
IUPAC Name(4S)-4-methyl-N-(methylcarbamoyl)-8-nitro-1,2,4,4a,5,6-hexahydro-[1,4]oxazino[4,3-a]quinoline-5-carboxamide
SMILESCNC(=O)NC(=O)C1Cc2cc([N+](=O)[O-])ccc2N2CCO[C@@H](C)C12
InChIInChI=1S/C16H20N4O5/c1-9-14-12(15(21)18-16(22)17-2)8-10-7-11(20(23)24)3-4-13(10)19(14)5-6-25-9/h3-4,7,9,12,14H,5-6,8H2,1-2H3,(H2,17,18,21,22)/t9-,12?,14?/m0/s1
InChIKeyOGVNQDJMGIMQLD-VOALNZTBSA-N
XLogP0.82
TPSA113.81 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.36
LogP ≤ 50.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (4S)-4-methyl-N-(methylcarbamoyl)-8-nitro-1,2,4,4a,5,6-hexahydro-[1,4]oxazino[4,3-a]quinoline-5-carboxamide with MolForge

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Related Compounds

(4aR,5R)-8-nitro-1,2,4,4a,5,6-hexahydro-[1,4]oxazino[4,3-a]quinoline-5-carboxylic acid
CID 25312508
(3aR)-4-N,4-N'-dimethyl-7-nitro-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoline-4,4-dicarboxamide
CID 7647555
(4aR,5S)-8-nitro-2,3,4,4a,5,6-hexahydro-1H-benzo[c]quinolizine-5-carboxylate
CID 7642768
2-methyl-5-nitro-2,3-dihydroindol-1-amine
CID 154151667
(8-nitro-2,3,4,4a,5,6-hexahydro-1H-benzo[c]quinolizin-5-yl)-pyrrolidin-1-ylmethanone
CID 42803540
(4aS,5S)-N-(2-morpholin-4-ylethyl)-8-nitro-2,3,4,4a,5,6-hexahydro-1H-benzo[c]quinolizine-5-carboxamide
CID 93123128
(4aR,5S)-N-[2-(dimethylamino)ethyl]-8-nitro-2,3,4,4a,5,6-hexahydro-1H-benzo[c]quinolizine-5-carboxamide
CID 93118824
(4'S,5R)-1,4'-dimethyl-8'-nitrospiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline]-2,4,6-trione
CID 70869665
(4aR,5S)-8-nitro-3-[2-oxo-2-(propan-2-ylamino)ethyl]-N-propan-2-yl-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 93123213
(4aS,5R)-8-nitro-N-[(1S)-1-phenylethyl]-2,3,4,4a,5,6-hexahydro-1H-benzo[c]quinolizine-5-carboxamide
CID 31850834
(4aR,5S)-3-cyclopentyl-8-nitro-N-[[(2S)-oxolan-2-yl]methyl]-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 93123297
(4aS,5R)-N-(furan-2-ylmethyl)-8-nitro-2,3,4,4a,5,6-hexahydro-1H-benzo[c]quinolizine-5-carboxamide
CID 31848552

Frequently Asked Questions

What is the IUPAC name of (4S)-4-methyl-N-(methylcarbamoyl)-8-nitro-1,2,4,4a,5,6-hexahydro-[1,4]oxazino[4,3-a]quinoline-5-carboxamide?
The IUPAC name of (4S)-4-methyl-N-(methylcarbamoyl)-8-nitro-1,2,4,4a,5,6-hexahydro-[1,4]oxazino[4,3-a]quinoline-5-carboxamide (CID 142880033) is (4S)-4-methyl-N-(methylcarbamoyl)-8-nitro-1,2,4,4a,5,6-hexahydro-[1,4]oxazino[4,3-a]quinoline-5-carboxamide.
What is the SMILES notation for (4S)-4-methyl-N-(methylcarbamoyl)-8-nitro-1,2,4,4a,5,6-hexahydro-[1,4]oxazino[4,3-a]quinoline-5-carboxamide?
The canonical SMILES for (4S)-4-methyl-N-(methylcarbamoyl)-8-nitro-1,2,4,4a,5,6-hexahydro-[1,4]oxazino[4,3-a]quinoline-5-carboxamide is CNC(=O)NC(=O)C1Cc2cc([N+](=O)[O-])ccc2N2CCO[C@@H](C)C12.
What is the InChIKey of (4S)-4-methyl-N-(methylcarbamoyl)-8-nitro-1,2,4,4a,5,6-hexahydro-[1,4]oxazino[4,3-a]quinoline-5-carboxamide?
The InChIKey is OGVNQDJMGIMQLD-VOALNZTBSA-N. The full InChI is InChI=1S/C16H20N4O5/c1-9-14-12(15(21)18-16(22)17-2)8-10-7-11(20(23)24)3-4-13(10)19(14)5-6-25-9/h3-4,7,9,12,14H,5-6,8H2,1-2H3,(H2,17,18,21,22)/t9-,12?,14?/m0/s1.
What are the key properties of (4S)-4-methyl-N-(methylcarbamoyl)-8-nitro-1,2,4,4a,5,6-hexahydro-[1,4]oxazino[4,3-a]quinoline-5-carboxamide?
(4S)-4-methyl-N-(methylcarbamoyl)-8-nitro-1,2,4,4a,5,6-hexahydro-[1,4]oxazino[4,3-a]quinoline-5-carboxamide has a molecular weight of 348.36 g/mol, XLogP of 0.82, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-methyl-N-(methylcarbamoyl)-8-nitro-1,2,4,4a,5,6-hexahydro-[1,4]oxazino[4,3-a]quinoline-5-carboxamide is sourced from PubChem (CID 142880033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).